3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one

C11H8N2O4 — CID 154659798

IUPAC3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one
SMILESO=C1OCCc2c1cccc2-c1noc(=O)[nH]1
InChIInChI=1S/C11H8N2O4/c14-10-8-3-1-2-7(6(8)4-5-16-10)9-12-11(15)17-13-9/h1-3H,4-5H2,(H,12,13,15)
InChIKeyVPYZBDGSUCGCAJ-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.74
Rot. Bonds1

About 3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one

3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one (PubChem CID 154659798) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is 3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one
PubChem CID154659798
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Name3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one
SMILESO=C1OCCc2c1cccc2-c1noc(=O)[nH]1
InChIInChI=1S/C11H8N2O4/c14-10-8-3-1-2-7(6(8)4-5-16-10)9-12-11(15)17-13-9/h1-3H,4-5H2,(H,12,13,15)
InChIKeyVPYZBDGSUCGCAJ-UHFFFAOYSA-N
XLogP0.74
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one (CID 154659798) is 3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one is O=C1OCCc2c1cccc2-c1noc(=O)[nH]1.
What is the InChIKey of 3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one?
The InChIKey is VPYZBDGSUCGCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-10-8-3-1-2-7(6(8)4-5-16-10)9-12-11(15)17-13-9/h1-3H,4-5H2,(H,12,13,15).
What are the key properties of 3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one?
3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 232.19 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 154659798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).